Junhui PENG, Evgenii TIKHONOV. Vacancy on Structures, Mechanical and Electronic Properties of Ternary Hf-Ta-C System: a First-principles Study[J]. Journal of Inorganic Materials, 2022, 37(1): 51
- Journal of Inorganic Materials
- Vol. 37, Issue 1, 51 (2022)
. Crystal structure prediction and (Hf, Ta)C1-x vacancy ordered structure
. Phonon dispersion curves of (a) Hf5TaC5, (b) Hf3TaC3, (c) Hf6Ta2C7, (d) Hf2TaC2, (e) Hf4Ta2C5, (f) Hf3Ta3C5, (g) Hf2Ta4C5, and (h) HfTa5C5
. Crystal structures of (a) Hf5TaC5, (b) Hf3TaC3, (c) Hf6Ta2C7, (d) Hf2TaC2, (e) Hf4Ta2C5, (f) Hf3Ta3C5, (g) Hf2Ta4C5, and (h) HfTa5C5 All sharing the rock-salt structure; Black square represents the structural vacancy
. Effect of vacancy on mechanical properties for ternary Hf-Ta-C system
. Density of state (DOS) and partial DOS (PDOS) normalized by per (Hf, Ta)C1-x of (a) Hf5TaC5, (b) Hf3TaC3, (c) Hf6Ta2C7, (d) Hf2TaC2, (e) Hf4Ta2C5, (f) Hf3Ta3C5, (g) Hf2Ta4C5, and (h) HfTa5C5(The Fermi level being set at 0 eV)
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Table 1. Space groups, lattice constants, enthalpy above the convex-hull, formation enthalpy (ΔHf), concentration of vacancy (x) and coordination number (CN) of Hf or Ta for ternary (Hf, Ta)C1-x vacancy ordered structures
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Table 2. Calculated elastic constants (Cij) and mechanical properties-bulk modulus (B), shear modulus (G/), elastic modulus (E), Poisson’s ratio (μ), Vickers hardness (Hv) and Pugh’s ratio (G/B) of (Hf, Ta)C1-x vacancy ordered structures
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